3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

C21H20N6O — CID 118141405

IUPAC3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
SMILESCc1[nH]c2cccc(C(N)=O)c2c1-c1ncc(N)c(NCc2ccccc2)n1
InChIInChI=1S/C21H20N6O/c1-12-17(18-14(19(23)28)8-5-9-16(18)26-12)21-25-11-15(22)20(27-21)24-10-13-6-3-2-4-7-13/h2-9,11,26H,10,22H2,1H3,(H2,23,28)(H,24,25,27)
InChIKeyXMDXMUVWPNJZRQ-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.23
Rot. Bonds5

About 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (PubChem CID 118141405) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide.

Molecular Properties

Compound Name3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
PubChem CID118141405
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
SMILESCc1[nH]c2cccc(C(N)=O)c2c1-c1ncc(N)c(NCc2ccccc2)n1
InChIInChI=1S/C21H20N6O/c1-12-17(18-14(19(23)28)8-5-9-16(18)26-12)21-25-11-15(22)20(27-21)24-10-13-6-3-2-4-7-13/h2-9,11,26H,10,22H2,1H3,(H2,23,28)(H,24,25,27)
InChIKeyXMDXMUVWPNJZRQ-UHFFFAOYSA-N
XLogP3.23
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
The IUPAC name of 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (CID 118141405) is 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide.
What is the SMILES notation for 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
The canonical SMILES for 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide is Cc1[nH]c2cccc(C(N)=O)c2c1-c1ncc(N)c(NCc2ccccc2)n1.
What is the InChIKey of 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
The InChIKey is XMDXMUVWPNJZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-12-17(18-14(19(23)28)8-5-9-16(18)26-12)21-25-11-15(22)20(27-21)24-10-13-6-3-2-4-7-13/h2-9,11,26H,10,22H2,1H3,(H2,23,28)(H,24,25,27).
What are the key properties of 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide is sourced from PubChem (CID 118141405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).